[
  {
    "molid": "mol15572",
    "smiles": "CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)O",
        "std_free_energy": -3.4873456954956055,
        "relative_population": 0.9951131066269095
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)[O-]",
        "std_free_energy": -10.909772872924805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.49000000953674,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]